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La8Hg6Se

Alexandria ALEX

Alex-ID: agm072923945 · Space group: R-3 (#148)

Basic Information

Formula
La8Hg6Se
Alex-ID
agm072923945
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
500.94
ų
Cell a
8.2756
Å
Cell b
8.2756
Å
Cell c
8.2756
Å
α angle
72.41
°
β angle
72.41
°
γ angle
72.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Hg6Se
La
8.00 · 53.3%
Hg
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.5165
eV/atom
Corrected total energy
-52.8227
eV
Raw total energy
-52.8227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0158
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

La2Hg LaHg LaSe

Computed at

2024-10-07 07:49:17.891347

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072923945).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072923945
data_agm072923945
_cell_length_a     8.27565
_cell_length_b     8.27565
_cell_length_c     8.27565
_cell_angle_alpha  72.40945
_cell_angle_beta   72.40945
_cell_angle_gamma  72.40945
_cell_volume       500.94340
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.65937 0.65937 0.65937 1.00000
  La2 La 0.34063 0.34063 0.34063 1.00000
  La3 La 0.16421 0.65531 0.90147 1.00000
  La4 La 0.65531 0.90147 0.16421 1.00000
  La5 La 0.90147 0.16421 0.65531 1.00000
  La6 La 0.83579 0.34469 0.09853 1.00000
  La7 La 0.34469 0.09853 0.83579 1.00000
  La8 La 0.09853 0.83579 0.34469 1.00000
  Hg1 Hg 0.93885 0.52975 0.32214 1.00000
  Hg2 Hg 0.52975 0.32214 0.93885 1.00000
  Hg3 Hg 0.32214 0.93885 0.52975 1.00000
  Hg4 Hg 0.06115 0.47025 0.67786 1.00000
  Hg5 Hg 0.47025 0.67786 0.06115 1.00000
  Hg6 Hg 0.67786 0.06115 0.47025 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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